Geometry & MOs

Info

ID:	307775
PubChem CID:	125309052
Reduced:	SO3N4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	594.267627
ΔH_f, kcal/mol:	-92.75
Dipole, Da:	6.04
IP(EA), eV:	-7.94(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4R,5S,6S)-6-[[(6S,8S,9R,10R,13S,14R)-17,17-diacetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(S[C@@H](N1)N(C[C@H]2CCCO2)C(=O)C)C(=O)NC3=CC4=C(C=C3)NC=C4

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(S[C@@H](N1)N(C[C@H]2CCCO2)C(=O)C)C(=O)NC3=CC4=C(C=C3)NC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):